Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 32, Issue 7, Pages 1228-1234Publisher
WILEY-BLACKWELL
DOI: 10.1002/jcc.21703
Keywords
REST; GROMACS; p53; replica; exchange; protein
Categories
Funding
- Grant-in-Aid for Scientific Research
- Ministry of Education, Culture, Sports, Science and Technology
- Grants-in-Aid for Scientific Research [23700359, 22370057] Funding Source: KAKEN
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To reduce the number of replicas required in the conventional replica exchange method for huge systems, recently the replica exchange with solute tempering (REST) method was proposed. Here we showed that a variant of REST realized by rescaling the force-field parameters can be performed with GROMACS 4 without changing the code. We tested the variant REST for alanine dipeptide and an N-terminal peptide from p53 confirming its performance nearly equal to the original REST. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 32: 1228-1234, 2011
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